Final Magnetic Moment2.413 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.470 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.242 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density5.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToO2 + BaHgO2 + HgO + Ba2(CuO2)3 + Ca(CuO2)2 |
Band Gap0.045 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPmm2 [25] |
HallP 2 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 205.4 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 165.7 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 359.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 248.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.2 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 221.0 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 303.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 110.5 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 331.4 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 248.6 |
| CdS (mp-672) | <1 1 1> | <0 1 1> | 273.8 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 138.1 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 140.2 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 303.8 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 55.2 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 138.1 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 221.0 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 331.4 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 221.0 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 303.8 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 138.1 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 221.0 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 303.8 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 303.8 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 193.3 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 248.6 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 138.1 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.2 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 331.4 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 248.6 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 187.9 |
| DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 248.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 331.4 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 138.1 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 248.6 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 193.3 |
| GaSe (mp-1943) | <1 0 1> | <0 0 1> | 138.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 276.2 |
| BN (mp-984) | <1 0 0> | <0 1 0> | 313.2 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 221.0 |
| BN (mp-984) | <1 1 1> | <0 0 1> | 359.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 110.5 |
| Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 248.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 165.7 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 221.0 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 140.2 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 250.6 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 303.8 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 138.1 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 193.3 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ba4CaTl4(Cu3O10)2 (mvc-11885) | 0.6815 | 0.204 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ca_sv Cu_pv Hg O |
Final Energy/Atom-5.0092 eV |
Corrected Energy-156.5021 eV
-156.5021 eV = -145.2655 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)